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Chemical ID: 6733128

Chemical ID:

6733128

Name [?]:

2-bromo-N-(2-methoxy-5-methyl-phenyl)-butanamide

SMILES [?]:

CCC(C(=O)Nc1cc(ccc1OC)C)Br

InChi [?]:

InChI=1/C12H16BrNO2/c1-4-9(13)12(15)14-10-7-8(2)5-6-11(10)16-3/h5-7,9H,4H2,1-3H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,15,14,2,10,11,8,9,3,7,12,4,16,6,5,13/rA:16cCCCCONCCCCCCOCCBr/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s9;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆BrNO₂
All Atoms:	32
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.9384
Area:	428.785
Solvation:	-2.78122
Coulombic:	-28.9725

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	286.165
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.85
LogP (Chemaxon):	3.25

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value